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pro vyhledávání: '"Dellago, C"'
Despite the importance of ice nucleation, this process has been barely explored at negative pressures. Here, we study homogeneous ice nucleation in stretched water by means of Molecular Dynamics Seeding simulations using the TIP4P/Ice model. We obser
Externí odkaz:
http://arxiv.org/abs/2301.00178
Autor:
Jungblut, S., Dellago, C.
Publikováno v:
J. Chem. Phys., 142, 064103 (2015)
Using the crystallization transition in a Lennard-Jones fluid as example, we show that mean first-passage time based methods may underestimate the reaction rates. We trace the reason of this deficiency back to the non-Markovian character of the dynam
Externí odkaz:
http://arxiv.org/abs/1710.01919
Autor:
Jungblut, S., Dellago, C.
Publikováno v:
Mol. Phys., 113, 2735 (2015)
Small pre-structured seeds introduced into an undercooled fluid are known to increase the crystal nucleation rate by some orders of magnitude, if the structure of the seeds is commensurate with the bulk crystalline phase. The presence of such seeds a
Externí odkaz:
http://arxiv.org/abs/1710.01921
Understanding the thermally activated escape from a metastable state is at the heart of important phenomena such as the folding dynamics of proteins, the kinetics of chemical reactions or the stability of mechanical systems. In 1940 Kramers calculate
Externí odkaz:
http://arxiv.org/abs/1703.07699
Publikováno v:
J. Chem. Phys. 143, 124104 (2015)
We propose a new algorithm for non-equilibrium molecular dynamics simulations of thermal gradients. The algorithm is an extension of the heat exchange algorithm developed by Hafskjold and co-workers [Mol. Phys. 80, 1389 (1993); Mol. Phys. 81, 251 (19
Externí odkaz:
http://arxiv.org/abs/1507.07081
Publikováno v:
Journal of Chemical Physics; 5/28/2023, Vol. 158 Issue 20, p1-7, 7p
The kinetics of collective rearrangements in solution, such as protein folding and nanocrystal phase transitions, often involve free energy barriers that are both long and rough. Applying methods of transition path sampling to harvest simulated traje
Externí odkaz:
http://arxiv.org/abs/0807.2348
Autor:
Ciccotti, G.1,2,3 (AUTHOR), Dellago, C.4 (AUTHOR), Ferrario, M.5 (AUTHOR), Hernández, E. R.6 (AUTHOR) eduardo.hernandez@csic.es, Tuckerman, M. E.7 (AUTHOR)
Publikováno v:
European Physical Journal B: Condensed Matter. Jan2022, Vol. 95 Issue 1, p1-12. 12p.
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